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CAS 117414-80-9 N-Methyl-D-Asparagine molecular structure lightbox
CAS RN: 117414-80-9

N-Methyl-D-Asparagine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250630 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS117414-80-9
  • Purity/Analytical Methods: >99.0%
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117414-80-9 / (2R)-4-amino-2-(methylamino)-4-oxobutanoic acid

D-Asparagine, N-methyl- | DTXSID70325732 | RefChem:336464

Standard CAS: 117414-80-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117414-80-9
Multi CAS
Yes
Molecular Formula
C5H10N2O3
Molecular Weight
146.140000
Exact Mass
146.069142
SMILES
CN[C@H](CC(=O)N)C(=O)O
InChI
InChI=1S/C5H10N2O3/c1-7-3(5(9)10)2-4(6)8/h3,7H,2H2,1H3,(H2,6,8)(H,9,10)/t3-/m1/s1
InChIKey
LNSMPSPTFDIWRQ-GSVOUGTGSA-N
Synonyms
D-Asparagine, N-methyl- DTXSID70325732 RefChem:336464 DTXCID00276849 4-amino-2-(methylamino)-4-oxobutanoic acid

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.6
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
34.29
TPSA
92.42

LogP / Solubility

WLOGP
-1.47
MLOGP
-1.3
XLogP3
-4
Consensus LogP
-2.26
Log S (ESOL)
0.44
Class (ESOL)
Highly soluble
Log S (Ali)
0.3
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.13
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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